REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c6s_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.132 121.688 120.570 -0.024 0.000 2.471 2 I HA 0.164 4.334 4.170 0.001 0.000 0.286 2 I C 0.171 176.308 176.117 0.033 0.000 1.079 2 I CA -0.519 60.745 61.300 -0.060 0.000 1.398 2 I CB 0.826 38.638 38.000 -0.313 0.000 1.403 2 I HN 0.043 nan 8.210 nan 0.000 0.530 3 V N 7.868 127.801 119.914 0.031 0.000 2.406 3 V HA 0.256 4.376 4.120 0.001 0.000 0.272 3 V C 0.379 176.520 176.094 0.077 0.000 1.043 3 V CA -0.413 61.921 62.300 0.057 0.000 0.915 3 V CB 1.093 32.941 31.823 0.043 0.000 0.988 3 V HN 0.559 nan 8.190 nan 0.000 0.466 4 M N 4.289 123.952 119.600 0.105 0.000 2.101 4 M HA 0.402 4.882 4.480 0.001 0.000 0.340 4 M C -0.162 176.209 176.300 0.118 0.000 1.057 4 M CA -0.082 55.293 55.300 0.126 0.000 0.984 4 M CB 1.123 33.803 32.600 0.135 0.000 1.560 4 M HN 0.518 nan 8.290 nan 0.000 0.435 5 T N 4.687 119.307 114.554 0.110 0.000 2.779 5 T HA 0.641 4.991 4.350 0.001 0.000 0.280 5 T C -0.182 174.585 174.700 0.112 0.000 0.987 5 T CA -0.745 61.411 62.100 0.094 0.000 0.966 5 T CB 1.475 70.381 68.868 0.064 0.000 0.933 5 T HN 0.669 nan 8.240 nan 0.000 0.442 6 Q N 1.407 121.272 119.800 0.110 0.000 2.418 6 Q HA 0.789 5.130 4.340 0.001 0.000 0.282 6 Q C -1.193 174.848 176.000 0.068 0.000 1.044 6 Q CA -1.411 54.467 55.803 0.125 0.000 0.813 6 Q CB 1.821 30.675 28.738 0.193 0.000 1.428 6 Q HN 0.625 nan 8.270 nan 0.000 0.402 7 A N 0.986 123.841 122.820 0.058 0.000 2.445 7 A HA 0.531 4.851 4.320 0.001 0.000 0.242 7 A C 1.013 178.545 177.584 -0.087 0.000 1.075 7 A CA 0.279 52.318 52.037 0.004 0.000 0.777 7 A CB 0.359 19.381 19.000 0.037 0.000 1.013 7 A HN 1.025 nan 8.150 nan 0.000 0.493 8 A N 1.444 124.115 122.820 -0.247 0.000 1.969 8 A HA 0.332 4.652 4.320 0.001 0.000 0.218 8 A C 0.351 177.454 177.584 -0.800 0.000 1.169 8 A CA 0.900 52.555 52.037 -0.635 0.000 0.635 8 A CB -0.283 18.116 19.000 -1.002 0.000 0.810 8 A HN 0.722 nan 8.150 nan 0.000 0.445 9 F N -0.989 118.988 119.950 0.046 0.000 2.588 9 F HA 0.491 5.018 4.527 0.001 0.000 0.310 9 F C 0.364 176.188 175.800 0.040 0.000 1.082 9 F CA -0.661 57.364 58.000 0.043 0.000 0.929 9 F CB 1.988 41.007 39.000 0.031 0.000 1.254 9 F HN 0.010 nan 8.300 nan 0.000 0.455 10 S N 0.908 116.742 115.700 0.224 0.000 2.651 10 S HA 0.491 4.962 4.470 0.001 0.000 0.291 10 S C -0.680 173.993 174.600 0.122 0.000 1.141 10 S CA -1.140 57.138 58.200 0.130 0.000 1.027 10 S CB 1.131 64.372 63.200 0.069 0.000 1.043 10 S HN 0.519 nan 8.310 nan 0.000 0.530 11 N N 2.481 121.228 118.700 0.077 0.000 2.492 11 N HA 0.266 5.007 4.740 0.001 0.000 0.262 11 N C -2.487 173.056 175.510 0.055 0.000 1.202 11 N CA -0.873 52.211 53.050 0.057 0.000 0.926 11 N CB -0.345 38.164 38.487 0.037 0.000 1.078 11 N HN 0.473 nan 8.380 nan 0.000 0.454 12 P HA -0.035 nan 4.420 nan 0.000 0.267 12 P C -0.393 176.940 177.300 0.056 0.000 1.201 12 P CA -0.111 63.038 63.100 0.081 0.000 0.775 12 P CB 0.612 32.378 31.700 0.110 0.000 0.854 13 V N 2.182 122.124 119.914 0.047 0.000 2.531 13 V HA 0.348 4.469 4.120 0.001 0.000 0.301 13 V C -0.431 175.664 176.094 0.002 0.000 1.034 13 V CA -0.363 61.943 62.300 0.011 0.000 0.865 13 V CB 1.707 33.520 31.823 -0.016 0.000 0.995 13 V HN 0.529 nan 8.190 nan 0.000 0.424 14 T N 7.662 122.211 114.554 -0.008 0.000 2.916 14 T HA 0.312 4.662 4.350 0.001 0.000 0.303 14 T C 0.355 175.029 174.700 -0.044 0.000 1.025 14 T CA 0.009 62.094 62.100 -0.025 0.000 1.142 14 T CB 0.348 69.205 68.868 -0.018 0.000 0.947 14 T HN 0.685 nan 8.240 nan 0.000 0.544 15 L N 2.623 123.809 121.223 -0.061 0.000 2.628 15 L HA 0.130 4.471 4.340 0.001 0.000 0.292 15 L C 1.679 178.517 176.870 -0.054 0.000 1.250 15 L CA 0.935 55.738 54.840 -0.062 0.000 0.892 15 L CB -0.214 41.801 42.059 -0.072 0.000 1.138 15 L HN 1.104 nan 8.230 nan 0.000 0.502 16 G N 1.274 110.040 108.800 -0.057 0.000 2.184 16 G HA2 -0.297 3.664 3.960 0.001 0.000 0.264 16 G HA3 -0.297 3.664 3.960 0.001 0.000 0.264 16 G C 0.289 175.154 174.900 -0.059 0.000 0.975 16 G CA 0.461 45.528 45.100 -0.056 0.000 0.642 16 G HN 0.837 nan 8.290 nan 0.000 0.536 17 T N -1.721 112.796 114.554 -0.061 0.000 2.922 17 T HA 0.757 5.107 4.350 0.001 0.000 0.281 17 T C 0.461 175.110 174.700 -0.085 0.000 1.005 17 T CA 0.530 62.592 62.100 -0.062 0.000 0.982 17 T CB 1.802 70.642 68.868 -0.046 0.000 1.158 17 T HN 1.497 nan 8.240 nan 0.000 0.566 18 S N -0.027 115.621 115.700 -0.086 0.000 2.541 18 S HA 0.723 5.193 4.470 0.001 0.000 0.283 18 S C -0.182 174.350 174.600 -0.113 0.000 1.196 18 S CA -0.738 57.393 58.200 -0.114 0.000 1.062 18 S CB 0.633 63.773 63.200 -0.101 0.000 1.009 18 S HN 1.269 nan 8.310 nan 0.000 0.502 19 A N 1.848 124.574 122.820 -0.156 0.000 2.340 19 A HA 0.813 5.133 4.320 0.001 0.000 0.331 19 A C -0.160 177.318 177.584 -0.176 0.000 1.140 19 A CA -0.802 51.142 52.037 -0.154 0.000 0.801 19 A CB 1.671 20.560 19.000 -0.185 0.000 1.234 19 A HN 0.974 nan 8.150 nan 0.000 0.469 20 S N 1.109 116.726 115.700 -0.139 0.000 2.594 20 S HA 0.715 5.186 4.470 0.001 0.000 0.296 20 S C -1.142 173.388 174.600 -0.117 0.000 1.124 20 S CA -0.418 57.705 58.200 -0.128 0.000 1.011 20 S CB 0.251 63.408 63.200 -0.072 0.000 1.016 20 S HN 0.525 nan 8.310 nan 0.000 0.485 21 I N 3.574 124.050 120.570 -0.157 0.000 2.478 21 I HA 0.341 4.512 4.170 0.001 0.000 0.287 21 I C -0.153 175.996 176.117 0.053 0.000 1.042 21 I CA -0.416 60.823 61.300 -0.101 0.000 1.067 21 I CB 2.279 40.122 38.000 -0.261 0.000 1.233 21 I HN 0.463 nan 8.210 nan 0.000 0.431 22 S N 4.175 119.978 115.700 0.170 0.000 2.654 22 S HA 0.613 5.083 4.470 0.001 0.000 0.283 22 S C -0.771 174.068 174.600 0.398 0.000 1.180 22 S CA -0.552 57.806 58.200 0.262 0.000 1.021 22 S CB 2.024 65.310 63.200 0.142 0.000 1.018 22 S HN 0.741 nan 8.310 nan 0.000 0.532 23 c N 2.518 121.360 118.600 0.403 0.000 3.170 23 c HA 0.821 5.391 4.570 0.001 0.000 0.319 23 c C -1.352 172.856 174.090 0.198 0.000 1.260 23 c CA -0.691 55.837 56.329 0.331 0.000 1.374 23 c CB 1.103 43.784 42.510 0.284 0.000 1.739 23 c HN 1.131 nan 8.230 nan 0.000 0.479 24 R N 2.748 123.320 120.500 0.119 0.000 2.836 24 R HA 0.850 5.190 4.340 0.001 0.000 0.269 24 R C -1.292 175.069 176.300 0.102 0.000 1.010 24 R CA -0.356 55.716 56.100 -0.047 0.000 0.930 24 R CB 1.718 31.954 30.300 -0.106 0.000 1.218 24 R HN 0.621 nan 8.270 nan 0.000 0.473 25 S N -0.469 115.271 115.700 0.067 0.000 2.532 25 S HA 0.214 4.684 4.470 0.001 0.000 0.301 25 S C 0.603 175.223 174.600 0.033 0.000 1.083 25 S CA -0.499 57.779 58.200 0.130 0.000 1.025 25 S CB 1.626 64.982 63.200 0.259 0.000 1.056 25 S HN 0.704 nan 8.310 nan 0.000 0.494 26 S N 1.844 117.558 115.700 0.024 0.000 2.607 26 S HA 0.040 4.511 4.470 0.001 0.000 0.224 26 S C 1.030 175.622 174.600 -0.014 0.000 0.969 26 S CA 0.719 58.919 58.200 -0.000 0.000 0.927 26 S CB -0.269 62.931 63.200 -0.000 0.000 0.772 26 S HN 0.790 nan 8.310 nan 0.000 0.533 27 S N 0.478 116.214 115.700 0.060 0.000 2.612 27 S HA 0.068 4.538 4.470 0.001 0.000 0.278 27 S C 0.865 175.490 174.600 0.042 0.000 1.082 27 S CA 0.232 58.456 58.200 0.040 0.000 1.185 27 S CB -0.309 62.908 63.200 0.027 0.000 1.077 27 S HN 0.507 nan 8.310 nan 0.000 0.585 28 D N 1.656 122.094 120.400 0.064 0.000 2.340 28 D HA 0.352 4.993 4.640 0.001 0.000 0.220 28 D C 1.505 177.819 176.300 0.023 0.000 1.039 28 D CA 0.920 54.952 54.000 0.053 0.000 0.866 28 D CB -0.285 40.566 40.800 0.084 0.000 0.913 28 D HN 0.725 nan 8.370 nan 0.000 0.523 29 G N -0.005 108.803 108.800 0.014 0.000 2.232 29 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 29 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 29 G C 0.144 174.999 174.900 -0.074 0.000 0.996 29 G CA 0.017 45.105 45.100 -0.020 0.000 0.626 29 G HN 0.397 nan 8.290 nan 0.000 0.509 30 I N 2.263 122.750 120.570 -0.140 0.000 2.396 30 I HA 0.397 4.568 4.170 0.001 0.000 0.292 30 I C 0.238 176.145 176.117 -0.351 0.000 0.999 30 I CA -0.292 60.771 61.300 -0.395 0.000 1.310 30 I CB 1.633 39.124 38.000 -0.848 0.000 1.404 30 I HN 0.011 nan 8.210 nan 0.000 0.496 31 T N 5.945 120.302 114.554 -0.329 0.000 2.738 31 T HA 0.257 4.607 4.350 0.001 0.000 0.298 31 T C -0.216 174.305 174.700 -0.299 0.000 0.962 31 T CA -0.157 61.844 62.100 -0.165 0.000 0.972 31 T CB -0.095 68.749 68.868 -0.039 0.000 0.928 31 T HN 0.219 nan 8.240 nan 0.000 0.474 32 Y N 3.561 123.825 120.300 -0.060 0.000 2.830 32 Y HA 0.272 4.822 4.550 0.001 0.000 0.371 32 Y C 0.414 176.362 175.900 0.081 0.000 1.246 32 Y CA -0.649 57.487 58.100 0.060 0.000 1.890 32 Y CB -0.009 38.547 38.460 0.160 0.000 1.995 32 Y HN 0.351 nan 8.280 nan 0.000 0.430 33 L N 1.955 123.103 121.223 -0.126 0.000 2.307 33 L HA 0.476 4.816 4.340 0.001 0.000 0.284 33 L C -1.584 175.066 176.870 -0.367 0.000 1.023 33 L CA -0.689 53.945 54.840 -0.343 0.000 0.810 33 L CB 0.833 42.391 42.059 -0.835 0.000 1.231 33 L HN 0.221 nan 8.230 nan 0.000 0.423 34 Y N 3.052 123.152 120.300 -0.333 0.000 2.499 34 Y HA 0.433 4.983 4.550 0.001 0.000 0.347 34 Y C -0.842 174.826 175.900 -0.387 0.000 0.987 34 Y CA -0.467 57.479 58.100 -0.257 0.000 1.044 34 Y CB 1.813 40.180 38.460 -0.154 0.000 1.245 34 Y HN 0.544 nan 8.280 nan 0.000 0.461 35 W N 2.133 123.378 121.300 -0.092 0.000 2.632 35 W HA 0.640 5.300 4.660 0.001 0.000 0.328 35 W C -1.471 174.898 176.519 -0.250 0.000 1.044 35 W CA -0.741 56.592 57.345 -0.022 0.000 1.225 35 W CB 1.263 30.744 29.460 0.035 0.000 1.396 35 W HN 0.336 nan 8.180 nan 0.000 0.499 36 Y N 2.791 123.341 120.300 0.417 0.000 2.446 36 Y HA 0.578 5.128 4.550 0.001 0.000 0.345 36 Y C -0.502 175.440 175.900 0.070 0.000 0.984 36 Y CA -1.340 56.870 58.100 0.184 0.000 1.058 36 Y CB 1.610 40.177 38.460 0.179 0.000 1.220 36 Y HN 0.132 nan 8.280 nan 0.000 0.455 37 L N 3.265 124.366 121.223 -0.204 0.000 2.313 37 L HA 0.479 4.820 4.340 0.001 0.000 0.283 37 L C -0.742 175.960 176.870 -0.279 0.000 1.013 37 L CA -0.638 53.922 54.840 -0.466 0.000 0.816 37 L CB 1.635 43.264 42.059 -0.718 0.000 1.236 37 L HN 0.730 nan 8.230 nan 0.000 0.419 38 Q N 4.685 124.437 119.800 -0.080 0.000 2.431 38 Q HA 0.326 4.667 4.340 0.001 0.000 0.249 38 Q C -0.788 175.214 176.000 0.003 0.000 1.025 38 Q CA -0.493 55.336 55.803 0.044 0.000 0.835 38 Q CB 0.711 29.561 28.738 0.186 0.000 1.207 38 Q HN 0.603 nan 8.270 nan 0.000 0.490 39 K N 3.973 124.402 120.400 0.050 0.000 2.258 39 K HA 0.237 4.557 4.320 0.001 0.000 0.264 39 K C -2.355 174.269 176.600 0.040 0.000 1.007 39 K CA -1.671 54.641 56.287 0.040 0.000 0.941 39 K CB 0.313 32.852 32.500 0.065 0.000 0.966 39 K HN 0.440 nan 8.250 nan 0.000 0.480 40 P HA -0.075 nan 4.420 nan 0.000 0.261 40 P C 0.362 177.679 177.300 0.028 0.000 1.183 40 P CA 0.838 63.959 63.100 0.036 0.000 0.761 40 P CB 0.331 32.049 31.700 0.030 0.000 0.785 41 G N 1.741 110.559 108.800 0.030 0.000 2.168 41 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 41 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 41 G C 0.051 174.962 174.900 0.017 0.000 0.997 41 G CA -0.024 45.088 45.100 0.021 0.000 0.708 41 G HN 0.586 nan 8.290 nan 0.000 0.520 42 Q N -0.591 119.225 119.800 0.027 0.000 2.418 42 Q HA 0.668 5.009 4.340 0.001 0.000 0.276 42 Q C 0.068 176.088 176.000 0.032 0.000 1.081 42 Q CA -0.628 55.193 55.803 0.030 0.000 0.864 42 Q CB 1.535 30.302 28.738 0.047 0.000 1.384 42 Q HN 0.240 nan 8.270 nan 0.000 0.467 43 S N 1.461 117.180 115.700 0.031 0.000 2.614 43 S HA 0.340 4.811 4.470 0.001 0.000 0.265 43 S C -2.301 172.335 174.600 0.059 0.000 1.303 43 S CA -0.956 57.253 58.200 0.015 0.000 1.000 43 S CB 0.183 63.384 63.200 0.001 0.000 0.935 43 S HN 0.346 nan 8.310 nan 0.000 0.551 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.675 176.719 177.300 0.158 0.000 1.215 44 P CA 0.045 63.168 63.100 0.039 0.000 0.780 44 P CB 0.284 31.907 31.700 -0.129 0.000 0.898 45 H N 0.645 119.806 119.070 0.153 0.000 2.821 45 H HA 0.414 4.970 4.556 0.001 0.000 0.373 45 H C -0.936 174.577 175.328 0.308 0.000 1.165 45 H CA -1.366 54.796 56.048 0.190 0.000 1.154 45 H CB 0.632 30.442 29.762 0.079 0.000 1.765 45 H HN 0.187 nan 8.280 nan 0.000 0.549 46 L N 2.392 123.818 121.223 0.339 0.000 2.499 46 L HA -0.072 4.269 4.340 0.001 0.000 0.273 46 L C 0.507 177.395 176.870 0.030 0.000 1.195 46 L CA 0.107 54.984 54.840 0.063 0.000 0.882 46 L CB 0.092 42.214 42.059 0.105 0.000 1.133 46 L HN 0.704 nan 8.230 nan 0.000 0.483 47 L N 5.267 126.435 121.223 -0.092 0.000 2.519 47 L HA 0.354 4.695 4.340 0.001 0.000 0.194 47 L C -0.004 176.853 176.870 -0.023 0.000 1.072 47 L CA 0.627 55.420 54.840 -0.079 0.000 0.845 47 L CB 0.466 42.447 42.059 -0.130 0.000 1.138 47 L HN 0.451 nan 8.230 nan 0.000 0.487 48 I N 0.263 120.847 120.570 0.023 0.000 2.582 48 I HA 0.271 4.442 4.170 0.001 0.000 0.292 48 I C -0.841 175.248 176.117 -0.047 0.000 1.066 48 I CA -0.647 60.658 61.300 0.010 0.000 1.053 48 I CB 1.562 39.656 38.000 0.156 0.000 1.241 48 I HN 0.092 nan 8.210 nan 0.000 0.421 49 Y N 1.725 121.861 120.300 -0.273 0.000 2.570 49 Y HA 0.569 5.120 4.550 0.001 0.000 0.345 49 Y C 0.457 176.041 175.900 -0.527 0.000 1.014 49 Y CA -1.245 56.461 58.100 -0.656 0.000 1.063 49 Y CB 0.819 38.960 38.460 -0.533 0.000 1.272 49 Y HN 0.707 nan 8.280 nan 0.000 0.477 50 H N 2.420 120.994 119.070 -0.828 0.000 2.791 50 H HA -0.238 4.319 4.556 0.001 0.000 0.302 50 H C 0.608 175.667 175.328 -0.448 0.000 1.198 50 H CA 0.528 56.231 56.048 -0.576 0.000 1.145 50 H CB -0.655 28.887 29.762 -0.366 0.000 1.385 50 H HN 0.890 nan 8.280 nan 0.000 0.409 51 L N -0.956 120.080 121.223 -0.311 0.000 2.888 51 L HA -0.352 3.988 4.340 0.001 0.000 0.410 51 L C 1.369 178.193 176.870 -0.077 0.000 0.695 51 L CA 2.928 57.662 54.840 -0.177 0.000 3.192 51 L CB -1.602 40.385 42.059 -0.119 0.000 0.613 51 L HN 0.533 nan 8.230 nan 0.000 0.765 52 S N -2.028 113.580 115.700 -0.154 0.000 2.893 52 S HA 0.427 4.898 4.470 0.001 0.000 0.258 52 S C 0.206 174.677 174.600 -0.214 0.000 1.034 52 S CA -0.145 57.985 58.200 -0.117 0.000 1.167 52 S CB -0.120 63.039 63.200 -0.068 0.000 1.137 52 S HN 0.469 nan 8.310 nan 0.000 0.650 53 N N 2.214 120.653 118.700 -0.436 0.000 2.434 53 N HA 0.442 5.182 4.740 0.001 0.000 0.272 53 N C -1.056 174.129 175.510 -0.542 0.000 1.040 53 N CA -0.317 52.354 53.050 -0.631 0.000 0.956 53 N CB 1.272 39.030 38.487 -1.215 0.000 1.108 53 N HN 0.195 nan 8.380 nan 0.000 0.481 54 L N 1.711 122.800 121.223 -0.224 0.000 2.397 54 L HA 0.262 4.602 4.340 0.001 0.000 0.271 54 L C 1.003 177.917 176.870 0.074 0.000 1.148 54 L CA -0.078 54.726 54.840 -0.061 0.000 0.825 54 L CB 0.373 42.431 42.059 -0.001 0.000 1.117 54 L HN 0.530 nan 8.230 nan 0.000 0.456 55 A N 2.096 124.993 122.820 0.128 0.000 2.351 55 A HA 0.477 4.797 4.320 0.001 0.000 0.257 55 A C 0.394 178.040 177.584 0.104 0.000 1.087 55 A CA -0.224 51.925 52.037 0.187 0.000 0.798 55 A CB 0.052 19.138 19.000 0.144 0.000 1.033 55 A HN 0.821 nan 8.150 nan 0.000 0.488 56 S N 0.682 116.434 115.700 0.087 0.000 2.558 56 S HA 0.388 4.858 4.470 0.001 0.000 0.293 56 S C 1.237 175.859 174.600 0.037 0.000 1.292 56 S CA 0.327 58.558 58.200 0.052 0.000 1.063 56 S CB 0.292 63.512 63.200 0.033 0.000 0.831 56 S HN 2.601 nan 8.310 nan 0.000 0.499 57 G N 1.317 110.135 108.800 0.030 0.000 2.225 57 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 57 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 57 G C 0.095 175.012 174.900 0.028 0.000 0.988 57 G CA -0.063 45.049 45.100 0.020 0.000 0.625 57 G HN 1.312 nan 8.290 nan 0.000 0.527 58 V N 3.190 123.122 119.914 0.030 0.000 2.508 58 V HA 0.403 4.524 4.120 0.001 0.000 0.281 58 V C -1.138 175.018 176.094 0.104 0.000 1.041 58 V CA -1.023 61.289 62.300 0.019 0.000 1.016 58 V CB 0.993 32.784 31.823 -0.054 0.000 0.984 58 V HN 0.224 nan 8.190 nan 0.000 0.478 59 P HA 0.142 nan 4.420 nan 0.000 0.271 59 P C 0.157 177.601 177.300 0.239 0.000 1.218 59 P CA -0.334 62.895 63.100 0.214 0.000 0.780 59 P CB 0.447 32.294 31.700 0.245 0.000 0.901 60 D N 1.158 121.631 120.400 0.122 0.000 2.392 60 D HA -0.132 4.509 4.640 0.001 0.000 0.228 60 D C 1.147 177.474 176.300 0.046 0.000 1.003 60 D CA 0.754 54.802 54.000 0.081 0.000 0.917 60 D CB -0.398 40.425 40.800 0.039 0.000 0.890 60 D HN 0.275 nan 8.370 nan 0.000 0.532 61 R N -0.750 119.762 120.500 0.020 0.000 2.189 61 R HA 0.047 4.388 4.340 0.001 0.000 0.223 61 R C -0.009 176.147 176.300 -0.240 0.000 1.092 61 R CA 0.381 56.398 56.100 -0.138 0.000 0.989 61 R CB -0.234 29.926 30.300 -0.233 0.000 0.876 61 R HN 0.217 nan 8.270 nan 0.000 0.457 62 F N 0.585 120.505 119.950 -0.050 0.000 2.394 62 F HA 0.199 4.726 4.527 0.001 0.000 0.340 62 F C 0.655 176.403 175.800 -0.087 0.000 1.105 62 F CA -0.285 57.665 58.000 -0.082 0.000 1.124 62 F CB 1.507 40.475 39.000 -0.054 0.000 1.145 62 F HN -0.104 nan 8.300 nan 0.000 0.505 63 S N 0.987 116.718 115.700 0.052 0.000 2.596 63 S HA 0.787 5.258 4.470 0.001 0.000 0.270 63 S C -1.021 173.559 174.600 -0.033 0.000 1.155 63 S CA -0.876 57.328 58.200 0.005 0.000 0.827 63 S CB 1.830 65.020 63.200 -0.017 0.000 1.130 63 S HN 0.649 nan 8.310 nan 0.000 0.467 64 S N 0.265 115.966 115.700 0.002 0.000 2.556 64 S HA 0.889 5.359 4.470 0.001 0.000 0.271 64 S C -1.268 173.390 174.600 0.096 0.000 1.135 64 S CA 0.026 58.265 58.200 0.066 0.000 0.858 64 S CB 1.338 64.642 63.200 0.174 0.000 1.114 64 S HN 1.974 nan 8.310 nan 0.000 0.468 65 S N 1.527 117.320 115.700 0.154 0.000 2.570 65 S HA 0.996 5.466 4.470 0.001 0.000 0.270 65 S C -0.144 174.588 174.600 0.220 0.000 1.149 65 S CA -0.247 58.031 58.200 0.130 0.000 0.837 65 S CB 1.065 64.310 63.200 0.075 0.000 1.124 65 S HN 1.850 nan 8.310 nan 0.000 0.465 66 G N 0.547 109.465 108.800 0.197 0.000 2.322 66 G HA2 0.541 4.502 3.960 0.001 0.000 0.295 66 G HA3 0.541 4.502 3.960 0.001 0.000 0.295 66 G C -0.493 174.511 174.900 0.173 0.000 1.369 66 G CA -0.067 45.174 45.100 0.234 0.000 0.821 66 G HN 1.536 nan 8.290 nan 0.000 0.536 67 S N -1.186 114.570 115.700 0.093 0.000 2.495 67 S HA 0.629 5.099 4.470 0.001 0.000 0.273 67 S C 1.866 176.571 174.600 0.174 0.000 1.156 67 S CA 0.708 58.948 58.200 0.067 0.000 1.032 67 S CB 0.734 63.920 63.200 -0.023 0.000 1.160 67 S HN 1.877 nan 8.310 nan 0.000 0.489 68 G N -0.144 108.726 108.800 0.116 0.000 2.484 68 G HA2 0.076 4.036 3.960 0.001 0.000 0.218 68 G HA3 0.076 4.036 3.960 0.001 0.000 0.218 68 G C 1.179 176.200 174.900 0.201 0.000 1.130 68 G CA 1.115 46.328 45.100 0.190 0.000 0.784 68 G HN 0.948 nan 8.290 nan 0.000 0.543 69 T N -4.128 110.360 114.554 -0.110 0.000 2.975 69 T HA 0.246 4.597 4.350 0.001 0.000 0.261 69 T C -0.043 174.153 174.700 -0.840 0.000 0.984 69 T CA -0.206 61.713 62.100 -0.302 0.000 0.911 69 T CB 0.878 69.661 68.868 -0.143 0.000 1.127 69 T HN 0.008 nan 8.240 nan 0.000 0.514 70 D N 0.809 120.593 120.400 -1.027 0.000 2.787 70 D HA 0.550 5.191 4.640 0.001 0.000 0.246 70 D C -1.547 174.262 176.300 -0.818 0.000 1.150 70 D CA -0.284 53.198 54.000 -0.864 0.000 0.864 70 D CB 2.109 42.709 40.800 -0.334 0.000 1.481 70 D HN 0.205 nan 8.370 nan 0.000 0.509 71 F N -0.136 119.879 119.950 0.108 0.000 2.599 71 F HA 0.525 5.053 4.527 0.001 0.000 0.311 71 F C 0.216 176.181 175.800 0.276 0.000 1.076 71 F CA -0.745 57.365 58.000 0.184 0.000 0.937 71 F CB 2.207 41.318 39.000 0.183 0.000 1.282 71 F HN -0.089 nan 8.300 nan 0.000 0.460 72 T N 2.737 117.566 114.554 0.459 0.000 3.011 72 T HA 0.461 4.812 4.350 0.001 0.000 0.303 72 T C -1.499 173.277 174.700 0.125 0.000 0.997 72 T CA -0.387 61.873 62.100 0.265 0.000 1.007 72 T CB 1.566 70.502 68.868 0.114 0.000 1.017 72 T HN 0.557 nan 8.240 nan 0.000 0.443 73 L N 3.572 124.679 121.223 -0.195 0.000 2.276 73 L HA 0.693 5.034 4.340 0.001 0.000 0.286 73 L C 0.058 176.719 176.870 -0.348 0.000 1.061 73 L CA -0.245 54.260 54.840 -0.559 0.000 0.807 73 L CB 0.679 41.880 42.059 -1.431 0.000 1.177 73 L HN 0.581 nan 8.230 nan 0.000 0.429 74 R N 5.324 125.676 120.500 -0.246 0.000 2.494 74 R HA 0.650 4.991 4.340 0.001 0.000 0.305 74 R C -1.389 174.746 176.300 -0.275 0.000 0.959 74 R CA -0.597 55.373 56.100 -0.217 0.000 0.864 74 R CB 1.094 31.311 30.300 -0.138 0.000 1.159 74 R HN 0.765 nan 8.270 nan 0.000 0.446 75 I N 4.370 124.727 120.570 -0.355 0.000 2.359 75 I HA 0.116 4.286 4.170 0.001 0.000 0.284 75 I C 1.324 177.234 176.117 -0.345 0.000 1.018 75 I CA -0.442 60.543 61.300 -0.525 0.000 1.173 75 I CB 1.953 39.569 38.000 -0.640 0.000 1.326 75 I HN 0.826 nan 8.210 nan 0.000 0.462 76 S N 5.962 121.485 115.700 -0.295 0.000 2.348 76 S HA -0.021 4.449 4.470 0.001 0.000 0.221 76 S C 1.029 175.531 174.600 -0.163 0.000 1.033 76 S CA 0.739 58.827 58.200 -0.185 0.000 1.010 76 S CB -0.014 63.101 63.200 -0.142 0.000 0.891 76 S HN 0.656 nan 8.310 nan 0.000 0.442 77 R N 0.893 121.285 120.500 -0.180 0.000 2.521 77 R HA 0.513 4.853 4.340 0.001 0.000 0.295 77 R C -1.667 174.543 176.300 -0.150 0.000 1.183 77 R CA -0.393 55.626 56.100 -0.134 0.000 0.957 77 R CB 2.012 32.254 30.300 -0.096 0.000 1.171 77 R HN 0.129 nan 8.270 nan 0.000 0.494 78 V N 3.000 122.830 119.914 -0.140 0.000 2.655 78 V HA 0.031 4.152 4.120 0.001 0.000 0.300 78 V C 0.637 176.689 176.094 -0.071 0.000 1.044 78 V CA 0.378 62.604 62.300 -0.124 0.000 1.095 78 V CB 0.820 32.586 31.823 -0.095 0.000 0.952 78 V HN 0.645 nan 8.190 nan 0.000 0.485 79 E N 2.475 122.650 120.200 -0.042 0.000 2.221 79 E HA 0.549 4.899 4.350 0.001 0.000 0.268 79 E C 0.989 177.596 176.600 0.011 0.000 0.933 79 E CA -0.276 56.117 56.400 -0.012 0.000 0.809 79 E CB 1.873 31.579 29.700 0.010 0.000 1.190 79 E HN 0.661 nan 8.360 nan 0.000 0.406 80 A N 2.400 125.218 122.820 -0.003 0.000 1.927 80 A HA -0.255 4.065 4.320 0.001 0.000 0.220 80 A C 1.611 179.211 177.584 0.026 0.000 1.185 80 A CA 1.728 53.761 52.037 -0.006 0.000 0.639 80 A CB -0.516 18.467 19.000 -0.028 0.000 0.820 80 A HN 0.663 nan 8.150 nan 0.000 0.451 81 E N 0.544 120.771 120.200 0.044 0.000 2.472 81 E HA -0.139 4.211 4.350 0.001 0.000 0.200 81 E C 0.190 176.867 176.600 0.128 0.000 1.046 81 E CA 0.969 57.409 56.400 0.067 0.000 0.871 81 E CB -0.525 29.212 29.700 0.062 0.000 0.806 81 E HN 0.607 nan 8.360 nan 0.000 0.533 82 D N 1.214 121.715 120.400 0.169 0.000 2.349 82 D HA -0.010 4.631 4.640 0.001 0.000 0.215 82 D C 0.896 177.368 176.300 0.288 0.000 1.016 82 D CA 0.149 54.330 54.000 0.303 0.000 0.870 82 D CB 0.176 41.159 40.800 0.305 0.000 0.917 82 D HN 0.149 nan 8.370 nan 0.000 0.524 83 V N -1.335 118.679 119.914 0.167 0.000 2.740 83 V HA 0.651 4.771 4.120 0.001 0.000 0.303 83 V C 0.744 176.898 176.094 0.099 0.000 1.054 83 V CA 0.187 62.576 62.300 0.148 0.000 1.106 83 V CB 0.795 32.666 31.823 0.080 0.000 0.957 83 V HN 0.250 nan 8.190 nan 0.000 0.486 84 G N 3.203 112.061 108.800 0.095 0.000 2.352 84 G HA2 0.292 4.252 3.960 0.001 0.000 0.283 84 G HA3 0.292 4.252 3.960 0.001 0.000 0.283 84 G C -1.416 173.471 174.900 -0.021 0.000 1.308 84 G CA -0.660 44.434 45.100 -0.011 0.000 0.892 84 G HN 0.940 nan 8.290 nan 0.000 0.504 85 I N 0.715 121.210 120.570 -0.125 0.000 2.339 85 I HA 0.382 4.553 4.170 0.001 0.000 0.290 85 I C -0.940 174.969 176.117 -0.346 0.000 0.994 85 I CA -0.676 60.514 61.300 -0.184 0.000 1.191 85 I CB 1.492 39.347 38.000 -0.243 0.000 1.343 85 I HN 0.379 nan 8.210 nan 0.000 0.458 86 Y N 5.891 126.102 120.300 -0.147 0.000 2.341 86 Y HA 0.385 4.936 4.550 0.001 0.000 0.340 86 Y C -0.554 175.366 175.900 0.034 0.000 0.997 86 Y CA -0.315 57.804 58.100 0.033 0.000 1.149 86 Y CB 0.644 39.156 38.460 0.086 0.000 1.171 86 Y HN 0.342 nan 8.280 nan 0.000 0.494 87 Y N 2.082 122.660 120.300 0.464 0.000 2.377 87 Y HA 0.489 5.040 4.550 0.001 0.000 0.339 87 Y C 0.297 176.446 175.900 0.416 0.000 1.011 87 Y CA -1.432 56.916 58.100 0.413 0.000 1.093 87 Y CB 1.033 39.681 38.460 0.315 0.000 1.201 87 Y HN 0.663 nan 8.280 nan 0.000 0.455 88 c N 0.943 119.699 118.600 0.259 0.000 2.398 88 c HA 1.004 5.574 4.570 0.001 0.000 0.364 88 c C 0.157 174.271 174.090 0.040 0.000 1.219 88 c CA -0.654 55.517 56.329 -0.264 0.000 2.312 88 c CB 0.086 42.167 42.510 -0.714 0.000 2.428 88 c HN 1.029 nan 8.230 nan 0.000 0.564 89 A N 1.567 124.349 122.820 -0.063 0.000 2.606 89 A HA 0.820 5.141 4.320 0.001 0.000 0.293 89 A C -0.704 176.824 177.584 -0.093 0.000 1.082 89 A CA -0.541 51.415 52.037 -0.134 0.000 0.685 89 A CB 1.032 19.908 19.000 -0.206 0.000 1.284 89 A HN 1.300 nan 8.150 nan 0.000 0.408 90 H N 0.284 119.251 119.070 -0.172 0.000 2.615 90 H HA 0.625 5.182 4.556 0.001 0.000 0.346 90 H C -1.049 174.217 175.328 -0.104 0.000 1.200 90 H CA -0.565 55.446 56.048 -0.061 0.000 1.264 90 H CB 2.021 31.748 29.762 -0.058 0.000 1.699 90 H HN 0.694 nan 8.280 nan 0.000 0.567 91 N N 1.669 120.487 118.700 0.197 0.000 2.651 91 N HA 0.126 4.866 4.740 0.001 0.000 0.277 91 N C -0.022 175.511 175.510 0.038 0.000 1.787 91 N CA -0.051 53.026 53.050 0.044 0.000 0.818 91 N CB 0.792 39.287 38.487 0.014 0.000 1.316 91 N HN 0.454 nan 8.380 nan 0.000 0.503 92 V N -1.949 118.075 119.914 0.183 0.000 3.612 92 V HA 0.409 4.530 4.120 0.001 0.000 0.268 92 V C 0.174 176.245 176.094 -0.037 0.000 1.365 92 V CA 0.357 62.629 62.300 -0.047 0.000 1.044 92 V CB -0.087 31.711 31.823 -0.042 0.000 0.820 92 V HN 0.463 nan 8.190 nan 0.000 0.444 93 E N 0.111 120.357 120.200 0.076 0.000 2.439 93 E HA 0.575 4.925 4.350 0.001 0.000 0.279 93 E C -1.622 175.036 176.600 0.098 0.000 1.077 93 E CA -1.108 55.316 56.400 0.040 0.000 0.849 93 E CB 1.356 31.051 29.700 -0.008 0.000 1.408 93 E HN 0.186 nan 8.360 nan 0.000 0.457 94 L N 0.894 122.136 121.223 0.032 0.000 2.344 94 L HA 0.580 4.921 4.340 0.001 0.000 0.272 94 L C -1.971 174.918 176.870 0.033 0.000 1.035 94 L CA -2.203 52.647 54.840 0.018 0.000 0.807 94 L CB 0.936 42.986 42.059 -0.015 0.000 1.237 94 L HN 0.529 nan 8.230 nan 0.000 0.442 95 P HA 0.130 nan 4.420 nan 0.000 0.271 95 P C -1.085 176.212 177.300 -0.006 0.000 1.218 95 P CA -0.370 62.736 63.100 0.010 0.000 0.780 95 P CB 0.498 32.208 31.700 0.016 0.000 0.901 96 R N 1.026 121.445 120.500 -0.135 0.000 2.347 96 R HA 0.373 4.714 4.340 0.001 0.000 0.304 96 R C 0.597 176.675 176.300 -0.370 0.000 1.072 96 R CA -0.067 55.794 56.100 -0.399 0.000 0.980 96 R CB 0.073 30.128 30.300 -0.408 0.000 0.986 96 R HN 0.568 nan 8.270 nan 0.000 0.448 97 T N -0.348 113.889 114.554 -0.529 0.000 2.907 97 T HA 0.659 5.009 4.350 0.001 0.000 0.292 97 T C -0.512 173.893 174.700 -0.492 0.000 1.043 97 T CA -0.784 61.158 62.100 -0.264 0.000 1.003 97 T CB 1.156 70.058 68.868 0.058 0.000 1.084 97 T HN 0.295 nan 8.240 nan 0.000 0.483 98 F N 0.021 119.950 119.950 -0.034 0.000 2.561 98 F HA 0.696 5.223 4.527 0.001 0.000 0.321 98 F C 1.165 177.013 175.800 0.079 0.000 1.065 98 F CA -0.836 57.164 58.000 0.001 0.000 0.934 98 F CB 1.670 40.619 39.000 -0.084 0.000 1.215 98 F HN 1.018 nan 8.300 nan 0.000 0.471 99 G N 0.121 109.112 108.800 0.318 0.000 2.699 99 G HA2 0.343 4.304 3.960 0.001 0.000 0.246 99 G HA3 0.343 4.304 3.960 0.001 0.000 0.246 99 G C 0.993 176.092 174.900 0.331 0.000 1.219 99 G CA -0.176 45.086 45.100 0.269 0.000 0.866 99 G HN 0.983 nan 8.290 nan 0.000 0.572 100 G N -1.187 107.743 108.800 0.217 0.000 2.679 100 G HA2 0.474 4.435 3.960 0.001 0.000 0.212 100 G HA3 0.474 4.435 3.960 0.001 0.000 0.212 100 G C 0.983 175.979 174.900 0.160 0.000 1.137 100 G CA 0.916 46.127 45.100 0.185 0.000 0.787 100 G HN 1.989 nan 8.290 nan 0.000 0.534 101 G N -1.633 107.217 108.800 0.082 0.000 2.785 101 G HA2 0.115 4.075 3.960 0.001 0.000 0.686 101 G HA3 0.115 4.075 3.960 0.001 0.000 0.686 101 G C -0.545 174.248 174.900 -0.177 0.000 1.155 101 G CA -0.378 44.498 45.100 -0.374 0.000 0.760 101 G HN 0.563 nan 8.290 nan 0.000 0.624 102 T N 2.896 117.388 114.554 -0.103 0.000 2.809 102 T HA 0.481 4.832 4.350 0.001 0.000 0.284 102 T C 0.372 175.104 174.700 0.054 0.000 0.992 102 T CA -0.614 61.478 62.100 -0.012 0.000 0.957 102 T CB 1.536 70.459 68.868 0.093 0.000 0.942 102 T HN 0.700 nan 8.240 nan 0.000 0.439 103 K N 3.709 124.149 120.400 0.067 0.000 2.339 103 K HA 0.318 4.639 4.320 0.001 0.000 0.286 103 K C -0.591 176.149 176.600 0.233 0.000 1.050 103 K CA -0.623 55.770 56.287 0.177 0.000 0.956 103 K CB 0.508 33.166 32.500 0.264 0.000 0.990 103 K HN 0.395 nan 8.250 nan 0.000 0.475 104 L N 3.900 125.284 121.223 0.267 0.000 2.292 104 L HA 0.302 4.642 4.340 0.001 0.000 0.284 104 L C -0.543 176.447 176.870 0.200 0.000 1.065 104 L CA 0.327 55.303 54.840 0.226 0.000 0.806 104 L CB 1.200 43.437 42.059 0.296 0.000 1.175 104 L HN 0.749 nan 8.230 nan 0.000 0.431 105 E N 4.495 124.796 120.200 0.169 0.000 2.317 105 E HA 0.521 4.872 4.350 0.001 0.000 0.270 105 E C -1.494 175.192 176.600 0.144 0.000 0.885 105 E CA -0.706 55.802 56.400 0.180 0.000 0.760 105 E CB 1.754 31.578 29.700 0.207 0.000 1.227 105 E HN 0.615 nan 8.360 nan 0.000 0.434 106 I N 2.989 123.643 120.570 0.140 0.000 2.530 106 I HA 0.321 4.492 4.170 0.001 0.000 0.297 106 I C -0.282 175.868 176.117 0.055 0.000 1.011 106 I CA -0.857 60.479 61.300 0.060 0.000 1.107 106 I CB 1.924 39.924 38.000 0.000 0.000 1.285 106 I HN 0.322 nan 8.210 nan 0.000 0.436 107 K N 6.966 127.361 120.400 -0.010 0.000 2.213 107 K HA 0.544 4.865 4.320 0.001 0.000 0.270 107 K C -0.687 175.726 176.600 -0.311 0.000 1.002 107 K CA -0.515 55.715 56.287 -0.094 0.000 0.868 107 K CB 1.179 33.722 32.500 0.072 0.000 1.093 107 K HN 0.699 nan 8.250 nan 0.000 0.454 108 R N 1.883 121.950 120.500 -0.722 0.000 3.018 108 R HA 0.648 4.989 4.340 0.001 0.000 0.243 108 R C -0.810 175.298 176.300 -0.320 0.000 1.315 108 R CA -1.063 54.761 56.100 -0.460 0.000 1.039 108 R CB 0.471 30.499 30.300 -0.453 0.000 1.315 108 R HN 0.429 nan 8.270 nan 0.000 0.492 109 A N 1.125 123.868 122.820 -0.129 0.000 2.498 109 A HA 0.120 4.441 4.320 0.001 0.000 0.239 109 A C -0.547 177.119 177.584 0.136 0.000 1.068 109 A CA -0.186 51.858 52.037 0.012 0.000 0.766 109 A CB -0.233 18.779 19.000 0.020 0.000 1.003 109 A HN 0.656 nan 8.150 nan 0.000 0.497 110 D N 0.575 121.114 120.400 0.231 0.000 2.472 110 D HA 0.409 5.049 4.640 0.001 0.000 0.237 110 D C 0.148 176.617 176.300 0.282 0.000 1.141 110 D CA 1.554 55.761 54.000 0.346 0.000 0.875 110 D CB 0.841 41.793 40.800 0.253 0.000 1.192 110 D HN 0.763 nan 8.370 nan 0.000 0.450 111 A N 0.999 124.033 122.820 0.357 0.000 2.459 111 A HA 0.654 4.975 4.320 0.001 0.000 0.296 111 A C -0.433 177.293 177.584 0.237 0.000 1.039 111 A CA -0.688 51.499 52.037 0.250 0.000 0.698 111 A CB 1.461 20.586 19.000 0.209 0.000 1.261 111 A HN 0.548 nan 8.150 nan 0.000 0.405 112 A N 3.719 126.634 122.820 0.158 0.000 2.371 112 A HA 0.744 5.065 4.320 0.001 0.000 0.257 112 A C -2.229 175.378 177.584 0.039 0.000 1.089 112 A CA -1.262 50.822 52.037 0.080 0.000 0.794 112 A CB -0.287 18.762 19.000 0.081 0.000 1.029 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.223 nan 4.420 nan 0.000 0.277 113 P C -0.519 176.801 177.300 0.034 0.000 1.240 113 P CA -0.029 63.091 63.100 0.034 0.000 0.798 113 P CB 0.638 32.249 31.700 -0.147 0.000 0.979 114 T N 1.448 116.049 114.554 0.077 0.000 2.743 114 T HA 0.312 4.662 4.350 0.001 0.000 0.293 114 T C 0.112 174.849 174.700 0.061 0.000 0.945 114 T CA -0.285 61.850 62.100 0.060 0.000 1.030 114 T CB 0.283 69.198 68.868 0.077 0.000 0.912 114 T HN 0.095 nan 8.240 nan 0.000 0.483 115 V N 3.432 123.353 119.914 0.012 0.000 2.417 115 V HA 0.565 4.686 4.120 0.001 0.000 0.291 115 V C 0.053 176.116 176.094 -0.052 0.000 1.024 115 V CA -0.696 61.594 62.300 -0.016 0.000 0.861 115 V CB 1.752 33.530 31.823 -0.074 0.000 0.985 115 V HN 0.917 nan 8.190 nan 0.000 0.436 116 S N 4.937 120.593 115.700 -0.074 0.000 2.561 116 S HA 0.660 5.130 4.470 0.001 0.000 0.303 116 S C -0.604 173.684 174.600 -0.520 0.000 1.110 116 S CA -0.375 57.642 58.200 -0.304 0.000 1.034 116 S CB 1.729 64.772 63.200 -0.263 0.000 1.010 116 S HN 0.692 nan 8.310 nan 0.000 0.482 117 I N 3.100 123.323 120.570 -0.577 0.000 2.460 117 I HA 0.632 4.803 4.170 0.001 0.000 0.298 117 I C -1.774 173.944 176.117 -0.665 0.000 0.989 117 I CA -1.061 60.007 61.300 -0.387 0.000 1.173 117 I CB 0.851 38.846 38.000 -0.009 0.000 1.338 117 I HN 0.557 nan 8.210 nan 0.000 0.456 118 F N 7.436 127.366 119.950 -0.033 0.000 2.536 118 F HA 0.513 5.040 4.527 -0.000 0.000 0.322 118 F C -2.205 173.429 175.800 -0.277 0.000 1.144 118 F CA -2.019 55.864 58.000 -0.196 0.000 0.924 118 F CB 1.485 40.331 39.000 -0.256 0.000 1.181 118 F HN 0.281 nan 8.300 nan 0.000 0.438 119 P HA 0.262 nan 4.420 nan 0.000 0.276 119 P C -2.679 174.419 177.300 -0.336 0.000 1.261 119 P CA -1.704 60.979 63.100 -0.694 0.000 0.800 119 P CB -0.001 31.013 31.700 -1.143 0.000 1.066 120 P HA 0.005 nan 4.420 nan 0.000 0.267 120 P C 0.083 177.253 177.300 -0.217 0.000 1.200 120 P CA 0.331 63.225 63.100 -0.343 0.000 0.772 120 P CB -0.054 31.310 31.700 -0.560 0.000 0.855 121 S N 0.582 116.185 115.700 -0.161 0.000 2.572 121 S HA 0.058 4.529 4.470 0.001 0.000 0.279 121 S C 1.399 175.949 174.600 -0.084 0.000 1.341 121 S CA 0.066 58.201 58.200 -0.109 0.000 1.043 121 S CB 0.239 63.384 63.200 -0.093 0.000 0.887 121 S HN 0.504 nan 8.310 nan 0.000 0.516 122 S N 1.492 117.160 115.700 -0.053 0.000 2.419 122 S HA -0.203 4.268 4.470 0.001 0.000 0.235 122 S C 1.294 175.876 174.600 -0.030 0.000 1.019 122 S CA 1.217 59.401 58.200 -0.027 0.000 0.982 122 S CB -0.690 62.503 63.200 -0.013 0.000 0.789 122 S HN 0.816 nan 8.310 nan 0.000 0.490 123 E N 1.455 121.631 120.200 -0.039 0.000 2.085 123 E HA -0.179 4.171 4.350 0.001 0.000 0.194 123 E C 2.236 178.812 176.600 -0.040 0.000 0.994 123 E CA 1.447 57.825 56.400 -0.036 0.000 0.801 123 E CB -0.283 29.393 29.700 -0.040 0.000 0.743 123 E HN 0.768 nan 8.360 nan 0.000 0.453 124 Q N 0.175 119.940 119.800 -0.058 0.000 2.172 124 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 124 Q C 1.958 177.927 176.000 -0.053 0.000 0.964 124 Q CA 0.655 56.420 55.803 -0.064 0.000 0.855 124 Q CB 0.078 28.759 28.738 -0.096 0.000 0.918 124 Q HN 0.310 nan 8.270 nan 0.000 0.444 125 L N 0.093 121.290 121.223 -0.044 0.000 2.201 125 L HA -0.133 4.207 4.340 0.001 0.000 0.212 125 L C 2.216 179.083 176.870 -0.004 0.000 1.105 125 L CA 1.224 56.053 54.840 -0.018 0.000 0.775 125 L CB -0.463 41.605 42.059 0.015 0.000 0.913 125 L HN 0.258 nan 8.230 nan 0.000 0.440 126 T N -0.818 113.731 114.554 -0.008 0.000 2.803 126 T HA -0.181 4.170 4.350 0.001 0.000 0.269 126 T C 2.061 176.757 174.700 -0.007 0.000 1.052 126 T CA 1.585 63.682 62.100 -0.005 0.000 1.136 126 T CB -0.275 68.589 68.868 -0.008 0.000 0.864 126 T HN 0.552 nan 8.240 nan 0.000 0.467 127 S N 0.631 116.322 115.700 -0.015 0.000 2.474 127 S HA 0.197 4.668 4.470 0.001 0.000 0.235 127 S C 1.998 176.592 174.600 -0.011 0.000 0.997 127 S CA 0.948 59.139 58.200 -0.015 0.000 0.949 127 S CB -0.551 62.635 63.200 -0.023 0.000 0.766 127 S HN 0.801 nan 8.310 nan 0.000 0.517 128 G N -0.322 108.474 108.800 -0.007 0.000 2.175 128 G HA2 -0.015 3.946 3.960 0.001 0.000 0.244 128 G HA3 -0.015 3.946 3.960 0.001 0.000 0.244 128 G C 0.290 175.189 174.900 -0.002 0.000 0.982 128 G CA -0.135 44.966 45.100 0.001 0.000 0.641 128 G HN 1.218 nan 8.290 nan 0.000 0.527 129 G N -0.958 107.830 108.800 -0.019 0.000 2.600 129 G HA2 0.934 4.894 3.960 0.001 0.000 0.303 129 G HA3 0.934 4.894 3.960 0.001 0.000 0.303 129 G C -0.606 174.249 174.900 -0.075 0.000 1.253 129 G CA -0.030 45.049 45.100 -0.035 0.000 0.974 129 G HN 1.668 nan 8.290 nan 0.000 0.483 130 A N 0.129 122.880 122.820 -0.116 0.000 2.429 130 A HA 0.730 5.051 4.320 0.001 0.000 0.289 130 A C -0.492 176.935 177.584 -0.262 0.000 1.043 130 A CA -0.470 51.418 52.037 -0.249 0.000 0.722 130 A CB 1.516 20.306 19.000 -0.351 0.000 1.243 130 A HN 0.793 nan 8.150 nan 0.000 0.415 131 S N 1.132 116.673 115.700 -0.265 0.000 2.456 131 S HA 0.569 5.040 4.470 0.001 0.000 0.316 131 S C -0.280 174.176 174.600 -0.241 0.000 1.089 131 S CA -0.475 57.595 58.200 -0.216 0.000 1.101 131 S CB 1.316 64.433 63.200 -0.137 0.000 0.995 131 S HN 0.674 nan 8.310 nan 0.000 0.468 132 V N 4.089 123.851 119.914 -0.253 0.000 2.398 132 V HA 0.549 4.670 4.120 0.001 0.000 0.286 132 V C -0.237 175.879 176.094 0.037 0.000 1.026 132 V CA -0.642 61.579 62.300 -0.131 0.000 0.868 132 V CB 1.366 33.080 31.823 -0.182 0.000 0.982 132 V HN 0.643 nan 8.190 nan 0.000 0.443 133 V N 3.611 123.673 119.914 0.246 0.000 2.604 133 V HA 0.493 4.613 4.120 0.001 0.000 0.305 133 V C -0.385 175.945 176.094 0.394 0.000 1.043 133 V CA -0.511 61.972 62.300 0.306 0.000 0.888 133 V CB 1.955 33.848 31.823 0.118 0.000 0.995 133 V HN 1.003 nan 8.190 nan 0.000 0.429 134 c N 6.001 124.835 118.600 0.390 0.000 2.396 134 c HA 0.766 5.336 4.570 0.001 0.000 0.321 134 c C -0.918 173.333 174.090 0.268 0.000 1.233 134 c CA -0.560 55.868 56.329 0.165 0.000 1.440 134 c CB 0.108 42.578 42.510 -0.068 0.000 2.110 134 c HN 0.659 nan 8.230 nan 0.000 0.473 135 F N 5.800 125.847 119.950 0.160 0.000 2.421 135 F HA 0.650 5.178 4.527 0.002 0.000 0.337 135 F C -0.054 175.770 175.800 0.040 0.000 1.105 135 F CA -1.299 56.775 58.000 0.123 0.000 1.049 135 F CB 1.329 40.451 39.000 0.204 0.000 1.139 135 F HN 0.247 nan 8.300 nan 0.000 0.479 136 L N 4.675 126.032 121.223 0.223 0.000 2.337 136 L HA 0.379 4.719 4.340 0.001 0.000 0.269 136 L C -0.404 176.649 176.870 0.305 0.000 1.018 136 L CA -0.486 54.431 54.840 0.128 0.000 0.876 136 L CB 0.242 42.252 42.059 -0.082 0.000 1.236 136 L HN 0.378 nan 8.230 nan 0.000 0.436 137 N N 2.071 120.921 118.700 0.250 0.000 2.443 137 N HA 0.317 5.058 4.740 0.001 0.000 0.295 137 N C -0.209 175.416 175.510 0.193 0.000 1.076 137 N CA -0.648 52.514 53.050 0.188 0.000 0.919 137 N CB 0.929 39.485 38.487 0.115 0.000 1.176 137 N HN 0.386 nan 8.380 nan 0.000 0.487 138 N N 0.057 118.776 118.700 0.032 0.000 2.642 138 N HA -0.222 4.519 4.740 0.001 0.000 0.269 138 N C -1.297 174.249 175.510 0.060 0.000 1.073 138 N CA 0.577 53.606 53.050 -0.035 0.000 0.748 138 N CB -1.448 37.040 38.487 0.002 0.000 0.894 138 N HN 0.456 nan 8.380 nan 0.000 0.548 139 F N -1.603 118.380 119.950 0.055 0.000 2.598 139 F HA 0.854 5.381 4.527 0.000 0.000 0.327 139 F C -0.429 175.513 175.800 0.236 0.000 1.057 139 F CA -1.517 56.494 58.000 0.017 0.000 0.957 139 F CB 1.313 40.156 39.000 -0.261 0.000 1.278 139 F HN 0.034 nan 8.300 nan 0.000 0.484 140 Y N 2.181 122.722 120.300 0.402 0.000 2.436 140 Y HA 0.526 5.077 4.550 0.001 0.000 0.327 140 Y C -3.030 173.206 175.900 0.559 0.000 1.138 140 Y CA -2.269 56.098 58.100 0.446 0.000 1.042 140 Y CB 2.477 41.087 38.460 0.249 0.000 1.302 140 Y HN 0.517 nan 8.280 nan 0.000 0.439 141 P HA 0.187 nan 4.420 nan 0.000 0.282 141 P C -0.084 177.225 177.300 0.015 0.000 1.287 141 P CA -0.254 62.356 63.100 -0.817 0.000 0.792 141 P CB 1.536 32.854 31.700 -0.638 0.000 1.163 142 K N -0.397 119.839 120.400 -0.272 0.000 2.147 142 K HA -0.144 4.177 4.320 0.001 0.000 0.205 142 K C 0.323 177.046 176.600 0.205 0.000 1.049 142 K CA 1.055 57.219 56.287 -0.206 0.000 0.936 142 K CB -0.546 31.405 32.500 -0.915 0.000 0.722 142 K HN 0.410 nan 8.250 nan 0.000 0.446 143 D N 0.627 121.040 120.400 0.023 0.000 2.417 143 D HA 0.159 4.799 4.640 0.001 0.000 0.250 143 D C -0.882 175.532 176.300 0.189 0.000 1.166 143 D CA 0.459 54.488 54.000 0.049 0.000 0.881 143 D CB 0.386 41.143 40.800 -0.072 0.000 1.164 143 D HN 0.181 nan 8.370 nan 0.000 0.467 144 I N 2.956 123.680 120.570 0.256 0.000 2.908 144 I HA 0.284 4.454 4.170 0.001 0.000 0.300 144 I C -1.672 174.522 176.117 0.129 0.000 1.385 144 I CA -0.798 60.583 61.300 0.136 0.000 1.004 144 I CB 1.842 39.742 38.000 -0.167 0.000 1.309 144 I HN 0.325 nan 8.210 nan 0.000 0.449 145 N N 5.328 124.039 118.700 0.019 0.000 2.284 145 N HA 0.549 5.289 4.740 0.001 0.000 0.300 145 N C -2.099 173.373 175.510 -0.063 0.000 1.047 145 N CA -0.326 52.732 53.050 0.013 0.000 0.821 145 N CB 2.671 41.161 38.487 0.006 0.000 1.337 145 N HN 0.405 nan 8.380 nan 0.000 0.482 146 V N 3.040 122.917 119.914 -0.062 0.000 2.540 146 V HA 0.466 4.586 4.120 0.001 0.000 0.302 146 V C -0.880 175.147 176.094 -0.112 0.000 1.035 146 V CA -0.678 61.534 62.300 -0.147 0.000 0.873 146 V CB 1.612 33.313 31.823 -0.203 0.000 0.992 146 V HN 0.698 nan 8.190 nan 0.000 0.428 147 K N 5.658 125.953 120.400 -0.174 0.000 2.323 147 K HA 0.454 4.775 4.320 0.001 0.000 0.259 147 K C -1.663 174.826 176.600 -0.185 0.000 0.947 147 K CA -0.580 55.652 56.287 -0.092 0.000 0.819 147 K CB 1.239 33.703 32.500 -0.061 0.000 1.109 147 K HN 0.697 nan 8.250 nan 0.000 0.429 148 W N 3.590 124.888 121.300 -0.004 0.000 2.351 148 W HA 0.366 5.026 4.660 0.000 0.000 0.311 148 W C -0.158 176.345 176.519 -0.026 0.000 1.168 148 W CA -0.413 56.933 57.345 0.001 0.000 1.200 148 W CB 1.324 30.802 29.460 0.029 0.000 1.221 148 W HN 0.304 nan 8.180 nan 0.000 0.519 149 K N 3.817 124.333 120.400 0.193 0.000 2.378 149 K HA 0.618 4.938 4.320 0.001 0.000 0.252 149 K C -1.087 175.502 176.600 -0.018 0.000 0.931 149 K CA -0.698 55.618 56.287 0.048 0.000 0.794 149 K CB 1.920 34.403 32.500 -0.028 0.000 1.181 149 K HN 0.338 nan 8.250 nan 0.000 0.425 150 I N 2.603 123.083 120.570 -0.149 0.000 2.447 150 I HA 0.151 4.322 4.170 0.001 0.000 0.287 150 I C -0.714 175.170 176.117 -0.389 0.000 1.023 150 I CA -0.565 60.490 61.300 -0.408 0.000 1.083 150 I CB 1.868 39.585 38.000 -0.472 0.000 1.245 150 I HN 0.654 nan 8.210 nan 0.000 0.434 151 D N 5.559 125.731 120.400 -0.381 0.000 2.686 151 D HA -0.199 4.441 4.640 0.001 0.000 0.235 151 D C 1.202 177.410 176.300 -0.153 0.000 1.160 151 D CA 1.750 55.618 54.000 -0.221 0.000 0.645 151 D CB -0.776 39.934 40.800 -0.149 0.000 1.039 151 D HN 1.136 nan 8.370 nan 0.000 0.423 152 G N -1.445 107.270 108.800 -0.142 0.000 2.328 152 G HA2 -0.346 3.615 3.960 0.001 0.000 0.256 152 G HA3 -0.346 3.615 3.960 0.001 0.000 0.256 152 G C 0.476 175.328 174.900 -0.080 0.000 1.014 152 G CA 0.635 45.678 45.100 -0.095 0.000 0.620 152 G HN 0.674 nan 8.290 nan 0.000 0.530 153 S N 0.833 116.476 115.700 -0.095 0.000 2.525 153 S HA 0.521 4.991 4.470 0.001 0.000 0.278 153 S C 0.129 174.696 174.600 -0.055 0.000 1.234 153 S CA -0.422 57.736 58.200 -0.070 0.000 1.058 153 S CB 2.180 65.334 63.200 -0.077 0.000 0.983 153 S HN 0.548 nan 8.310 nan 0.000 0.495 154 E N 1.164 121.352 120.200 -0.021 0.000 2.415 154 E HA 0.104 4.454 4.350 0.001 0.000 0.262 154 E C -0.119 176.496 176.600 0.025 0.000 1.038 154 E CA -0.155 56.255 56.400 0.016 0.000 0.921 154 E CB 0.456 30.167 29.700 0.019 0.000 0.950 154 E HN 0.391 nan 8.360 nan 0.000 0.438 155 R N 2.600 123.147 120.500 0.079 0.000 2.483 155 R HA 0.126 4.467 4.340 0.001 0.000 0.303 155 R C -0.301 176.059 176.300 0.101 0.000 0.987 155 R CA -0.266 55.875 56.100 0.068 0.000 0.881 155 R CB 1.030 31.367 30.300 0.063 0.000 1.177 155 R HN 0.512 nan 8.270 nan 0.000 0.451 156 Q N 1.883 121.721 119.800 0.063 0.000 2.396 156 Q HA 0.163 4.503 4.340 0.001 0.000 0.220 156 Q C -0.428 175.598 176.000 0.043 0.000 0.900 156 Q CA 0.393 56.238 55.803 0.071 0.000 0.925 156 Q CB 0.307 29.081 28.738 0.059 0.000 1.065 156 Q HN 0.675 nan 8.270 nan 0.000 0.535 157 N N 0.589 119.302 118.700 0.021 0.000 2.518 157 N HA 0.308 5.049 4.740 0.001 0.000 0.266 157 N C 0.669 176.167 175.510 -0.020 0.000 1.196 157 N CA 0.594 53.648 53.050 0.008 0.000 0.947 157 N CB 0.472 38.964 38.487 0.008 0.000 1.098 157 N HN 0.187 nan 8.380 nan 0.000 0.450 158 G N -0.142 108.646 108.800 -0.019 0.000 2.176 158 G HA2 -0.243 3.718 3.960 0.001 0.000 0.252 158 G HA3 -0.243 3.718 3.960 0.001 0.000 0.252 158 G C -0.371 174.480 174.900 -0.082 0.000 1.024 158 G CA -0.072 45.000 45.100 -0.046 0.000 0.755 158 G HN 0.453 nan 8.290 nan 0.000 0.507 159 V N 0.846 120.737 119.914 -0.039 0.000 2.417 159 V HA 0.741 4.862 4.120 0.001 0.000 0.291 159 V C 0.452 176.581 176.094 0.057 0.000 1.024 159 V CA -0.645 61.645 62.300 -0.016 0.000 0.861 159 V CB 1.790 33.660 31.823 0.080 0.000 0.985 159 V HN 0.316 nan 8.190 nan 0.000 0.436 160 L N 5.160 126.427 121.223 0.073 0.000 2.410 160 L HA 0.626 4.967 4.340 0.001 0.000 0.270 160 L C -0.624 176.323 176.870 0.129 0.000 0.983 160 L CA -0.583 54.317 54.840 0.101 0.000 0.822 160 L CB 2.224 44.328 42.059 0.074 0.000 1.285 160 L HN 0.560 nan 8.230 nan 0.000 0.409 161 N N 1.298 120.086 118.700 0.146 0.000 2.370 161 N HA 0.536 5.277 4.740 0.001 0.000 0.303 161 N C -1.068 174.533 175.510 0.151 0.000 1.103 161 N CA -0.476 52.630 53.050 0.094 0.000 0.848 161 N CB 2.327 40.831 38.487 0.028 0.000 1.235 161 N HN 0.423 nan 8.380 nan 0.000 0.496 162 S N 0.705 116.442 115.700 0.062 0.000 2.614 162 S HA 0.425 4.895 4.470 0.001 0.000 0.275 162 S C -1.606 173.081 174.600 0.144 0.000 1.161 162 S CA -0.747 57.566 58.200 0.187 0.000 0.969 162 S CB 0.592 63.871 63.200 0.131 0.000 1.059 162 S HN 0.406 nan 8.310 nan 0.000 0.482 163 W N 3.904 125.269 121.300 0.108 0.000 2.417 163 W HA 0.307 4.968 4.660 0.002 0.000 0.317 163 W C 0.950 177.535 176.519 0.110 0.000 1.121 163 W CA -0.639 56.783 57.345 0.129 0.000 1.208 163 W CB 1.797 31.326 29.460 0.115 0.000 1.253 163 W HN 0.782 nan 8.180 nan 0.000 0.533 164 T N -0.570 114.159 114.554 0.291 0.000 2.766 164 T HA 0.086 4.437 4.350 0.001 0.000 0.295 164 T C 0.179 175.044 174.700 0.275 0.000 1.024 164 T CA -0.589 61.627 62.100 0.193 0.000 1.018 164 T CB 1.140 70.049 68.868 0.069 0.000 1.002 164 T HN 0.210 nan 8.240 nan 0.000 0.532 165 D N 0.447 120.950 120.400 0.172 0.000 2.358 165 D HA 0.131 4.772 4.640 0.001 0.000 0.244 165 D C 0.332 176.643 176.300 0.018 0.000 1.163 165 D CA -0.221 53.880 54.000 0.169 0.000 0.945 165 D CB 0.528 41.392 40.800 0.105 0.000 1.152 165 D HN 0.686 nan 8.370 nan 0.000 0.451 166 Q N 0.756 120.495 119.800 -0.101 0.000 2.300 166 Q HA -0.017 4.324 4.340 0.001 0.000 0.280 166 Q C -0.674 175.178 176.000 -0.246 0.000 1.033 166 Q CA -0.022 55.479 55.803 -0.503 0.000 0.903 166 Q CB 0.534 29.044 28.738 -0.380 0.000 1.195 166 Q HN 0.277 nan 8.270 nan 0.000 0.386 167 D N 1.309 121.546 120.400 -0.272 0.000 2.424 167 D HA 0.004 4.645 4.640 0.001 0.000 0.244 167 D C 0.209 176.447 176.300 -0.102 0.000 1.134 167 D CA 0.287 54.197 54.000 -0.149 0.000 0.881 167 D CB 0.905 41.617 40.800 -0.146 0.000 1.191 167 D HN 0.518 nan 8.370 nan 0.000 0.445 168 S N 2.304 117.970 115.700 -0.057 0.000 2.507 168 S HA -0.076 4.395 4.470 0.001 0.000 0.235 168 S C 1.346 175.929 174.600 -0.028 0.000 0.988 168 S CA 0.601 58.785 58.200 -0.027 0.000 0.944 168 S CB 0.043 63.239 63.200 -0.008 0.000 0.762 168 S HN 0.411 nan 8.310 nan 0.000 0.526 169 K N 1.482 121.856 120.400 -0.043 0.000 2.216 169 K HA 0.059 4.379 4.320 0.001 0.000 0.207 169 K C 1.137 177.709 176.600 -0.046 0.000 1.041 169 K CA 1.196 57.462 56.287 -0.036 0.000 0.966 169 K CB 0.101 32.581 32.500 -0.032 0.000 0.955 169 K HN 0.269 nan 8.250 nan 0.000 0.468 170 D N -1.411 118.952 120.400 -0.062 0.000 2.398 170 D HA 0.124 4.764 4.640 0.001 0.000 0.210 170 D C -0.430 175.814 176.300 -0.094 0.000 1.094 170 D CA 0.173 54.134 54.000 -0.065 0.000 0.839 170 D CB 0.438 41.208 40.800 -0.050 0.000 0.963 170 D HN 0.011 nan 8.370 nan 0.000 0.506 171 S N -0.878 114.749 115.700 -0.122 0.000 3.476 171 S HA -0.182 4.288 4.470 0.001 0.000 0.309 171 S C 0.591 175.073 174.600 -0.196 0.000 1.222 171 S CA 1.067 59.168 58.200 -0.165 0.000 0.922 171 S CB -2.656 60.448 63.200 -0.159 0.000 1.023 171 S HN 0.856 nan 8.310 nan 0.000 0.591 172 T N -1.331 113.101 114.554 -0.204 0.000 2.897 172 T HA 0.748 5.098 4.350 0.001 0.000 0.278 172 T C -0.253 174.136 174.700 -0.518 0.000 0.981 172 T CA -0.593 61.388 62.100 -0.199 0.000 0.973 172 T CB 0.973 69.768 68.868 -0.122 0.000 1.092 172 T HN 0.179 nan 8.240 nan 0.000 0.543 173 Y N -0.752 119.324 120.300 -0.373 0.000 2.549 173 Y HA 0.666 5.217 4.550 0.001 0.000 0.339 173 Y C 0.524 175.876 175.900 -0.913 0.000 1.053 173 Y CA -0.823 56.968 58.100 -0.516 0.000 1.105 173 Y CB 2.575 40.772 38.460 -0.438 0.000 1.258 173 Y HN 0.788 nan 8.280 nan 0.000 0.478 174 S N 2.434 117.949 115.700 -0.308 0.000 2.627 174 S HA 0.680 5.151 4.470 0.001 0.000 0.283 174 S C -1.461 173.167 174.600 0.046 0.000 1.127 174 S CA -0.878 57.245 58.200 -0.128 0.000 0.863 174 S CB 2.101 65.252 63.200 -0.081 0.000 1.121 174 S HN 0.584 nan 8.310 nan 0.000 0.479 175 M N 2.781 122.444 119.600 0.104 0.000 2.433 175 M HA 0.468 4.948 4.480 0.001 0.000 0.290 175 M C -1.412 174.839 176.300 -0.081 0.000 1.173 175 M CA -0.447 54.733 55.300 -0.200 0.000 0.905 175 M CB 2.058 34.285 32.600 -0.621 0.000 1.692 175 M HN 0.832 nan 8.290 nan 0.000 0.462 176 S N 2.410 118.074 115.700 -0.059 0.000 2.537 176 S HA 0.743 5.214 4.470 0.001 0.000 0.301 176 S C -0.713 173.936 174.600 0.082 0.000 1.092 176 S CA -0.609 57.672 58.200 0.136 0.000 1.048 176 S CB 1.906 65.225 63.200 0.198 0.000 1.053 176 S HN 0.668 nan 8.310 nan 0.000 0.501 177 S N 1.268 117.088 115.700 0.200 0.000 2.561 177 S HA 0.687 5.157 4.470 0.001 0.000 0.303 177 S C -1.130 173.726 174.600 0.427 0.000 1.110 177 S CA -0.466 57.908 58.200 0.290 0.000 1.034 177 S CB 1.046 64.452 63.200 0.343 0.000 1.010 177 S HN 0.829 nan 8.310 nan 0.000 0.482 178 T N 4.939 119.652 114.554 0.264 0.000 2.840 178 T HA 0.439 4.790 4.350 0.001 0.000 0.287 178 T C -1.008 173.626 174.700 -0.110 0.000 0.991 178 T CA -0.433 61.731 62.100 0.106 0.000 0.964 178 T CB 1.096 70.005 68.868 0.069 0.000 0.954 178 T HN 0.529 nan 8.240 nan 0.000 0.438 179 L N 4.543 125.509 121.223 -0.427 0.000 2.265 179 L HA 0.673 5.014 4.340 0.001 0.000 0.289 179 L C 0.157 176.819 176.870 -0.347 0.000 1.033 179 L CA -0.052 54.428 54.840 -0.600 0.000 0.814 179 L CB 0.899 42.191 42.059 -1.278 0.000 1.203 179 L HN 0.734 nan 8.230 nan 0.000 0.423 180 T N 4.068 118.495 114.554 -0.211 0.000 2.779 180 T HA 0.767 5.117 4.350 0.001 0.000 0.280 180 T C -0.297 174.344 174.700 -0.098 0.000 0.987 180 T CA -0.634 61.383 62.100 -0.139 0.000 0.966 180 T CB 0.848 69.664 68.868 -0.087 0.000 0.933 180 T HN 0.546 nan 8.240 nan 0.000 0.442 181 L N 1.980 123.154 121.223 -0.081 0.000 2.341 181 L HA 0.704 5.044 4.340 0.001 0.000 0.254 181 L C 0.748 177.617 176.870 -0.001 0.000 1.040 181 L CA -1.417 53.414 54.840 -0.014 0.000 0.837 181 L CB 2.359 44.446 42.059 0.047 0.000 1.425 181 L HN 0.866 nan 8.230 nan 0.000 0.414 182 T N -3.319 111.258 114.554 0.038 0.000 2.828 182 T HA 0.152 4.503 4.350 0.001 0.000 0.290 182 T C 0.826 175.574 174.700 0.081 0.000 1.019 182 T CA -0.532 61.593 62.100 0.041 0.000 1.031 182 T CB 1.343 70.237 68.868 0.043 0.000 1.001 182 T HN 0.719 nan 8.240 nan 0.000 0.531 183 K N 0.596 121.037 120.400 0.068 0.000 2.103 183 K HA -0.190 4.131 4.320 0.001 0.000 0.207 183 K C 1.429 178.114 176.600 0.141 0.000 1.048 183 K CA 2.016 58.371 56.287 0.114 0.000 0.930 183 K CB -0.247 32.296 32.500 0.072 0.000 0.716 183 K HN 0.689 nan 8.250 nan 0.000 0.444 184 D N -0.003 120.450 120.400 0.089 0.000 2.137 184 D HA -0.149 4.491 4.640 0.001 0.000 0.202 184 D C 1.858 178.195 176.300 0.061 0.000 0.970 184 D CA 0.910 54.945 54.000 0.058 0.000 0.837 184 D CB 0.004 40.824 40.800 0.034 0.000 0.981 184 D HN 0.291 nan 8.370 nan 0.000 0.475 185 E N 0.662 120.922 120.200 0.100 0.000 2.077 185 E HA -0.226 4.124 4.350 0.001 0.000 0.193 185 E C 2.041 178.797 176.600 0.259 0.000 0.989 185 E CA 0.887 57.377 56.400 0.150 0.000 0.800 185 E CB -0.428 29.371 29.700 0.165 0.000 0.746 185 E HN 0.308 nan 8.360 nan 0.000 0.452 186 Y N 1.308 121.693 120.300 0.141 0.000 2.145 186 Y HA -0.111 4.438 4.550 -0.001 0.000 0.286 186 Y C 1.675 177.699 175.900 0.206 0.000 1.145 186 Y CA 2.133 60.347 58.100 0.190 0.000 1.148 186 Y CB -0.129 38.356 38.460 0.041 0.000 0.981 186 Y HN 0.102 nan 8.280 nan 0.000 0.507 187 E N -0.389 119.800 120.200 -0.017 0.000 2.478 187 E HA -0.105 4.246 4.350 0.001 0.000 0.198 187 E C 2.090 178.610 176.600 -0.134 0.000 1.046 187 E CA 0.138 56.461 56.400 -0.127 0.000 0.870 187 E CB -0.008 29.688 29.700 -0.008 0.000 0.818 187 E HN 0.474 nan 8.360 nan 0.000 0.527 188 R N -0.044 120.356 120.500 -0.166 0.000 2.153 188 R HA 0.018 4.358 4.340 0.001 0.000 0.218 188 R C 0.760 176.778 176.300 -0.470 0.000 1.072 188 R CA 0.664 56.561 56.100 -0.338 0.000 0.990 188 R CB 0.220 30.231 30.300 -0.481 0.000 0.889 188 R HN 0.205 nan 8.270 nan 0.000 0.452 189 H N -1.735 117.299 119.070 -0.060 0.000 2.693 189 H HA 0.242 4.798 4.556 0.001 0.000 0.348 189 H C 0.141 175.387 175.328 -0.137 0.000 1.222 189 H CA -0.530 55.441 56.048 -0.128 0.000 1.270 189 H CB 1.700 31.335 29.762 -0.211 0.000 1.798 189 H HN -0.096 nan 8.280 nan 0.000 0.592 190 N N -1.037 117.622 118.700 -0.069 0.000 2.559 190 N HA -0.044 4.696 4.740 0.001 0.000 0.247 190 N C -0.177 175.267 175.510 -0.110 0.000 1.063 190 N CA 0.027 53.050 53.050 -0.044 0.000 0.876 190 N CB 0.894 39.361 38.487 -0.032 0.000 1.608 190 N HN 0.325 nan 8.380 nan 0.000 0.467 191 S N -0.108 115.417 115.700 -0.292 0.000 2.457 191 S HA 0.397 4.867 4.470 0.001 0.000 0.289 191 S C -1.532 172.697 174.600 -0.619 0.000 1.163 191 S CA -0.408 57.605 58.200 -0.312 0.000 1.078 191 S CB 0.055 63.127 63.200 -0.212 0.000 0.987 191 S HN 0.167 nan 8.310 nan 0.000 0.482 192 Y N 2.391 122.414 120.300 -0.461 0.000 2.361 192 Y HA 0.461 5.012 4.550 0.001 0.000 0.337 192 Y C 0.375 176.071 175.900 -0.340 0.000 0.965 192 Y CA -0.623 57.212 58.100 -0.441 0.000 1.091 192 Y CB 2.517 40.513 38.460 -0.772 0.000 1.182 192 Y HN 0.538 nan 8.280 nan 0.000 0.450 193 T N 2.409 116.973 114.554 0.017 0.000 2.921 193 T HA 0.309 4.660 4.350 0.001 0.000 0.297 193 T C -1.428 173.179 174.700 -0.156 0.000 1.013 193 T CA -0.563 61.498 62.100 -0.063 0.000 0.990 193 T CB 1.197 70.010 68.868 -0.092 0.000 1.023 193 T HN 0.720 nan 8.240 nan 0.000 0.447 194 c N 3.927 122.315 118.600 -0.353 0.000 2.298 194 c HA 0.582 5.153 4.570 0.001 0.000 0.323 194 c C -0.317 173.541 174.090 -0.386 0.000 1.284 194 c CA -0.424 55.501 56.329 -0.674 0.000 1.577 194 c CB -0.625 41.416 42.510 -0.782 0.000 2.249 194 c HN 0.909 nan 8.230 nan 0.000 0.497 195 E N 4.113 124.105 120.200 -0.346 0.000 2.155 195 E HA 0.559 4.910 4.350 0.001 0.000 0.264 195 E C -0.660 175.817 176.600 -0.206 0.000 0.886 195 E CA -0.236 56.033 56.400 -0.217 0.000 0.752 195 E CB 1.832 31.442 29.700 -0.150 0.000 1.133 195 E HN 0.809 nan 8.360 nan 0.000 0.414 196 A N 2.930 125.645 122.820 -0.174 0.000 2.271 196 A HA 0.519 4.839 4.320 0.001 0.000 0.317 196 A C -0.298 177.223 177.584 -0.105 0.000 1.245 196 A CA -0.490 51.449 52.037 -0.163 0.000 0.857 196 A CB 0.867 19.752 19.000 -0.191 0.000 1.175 196 A HN 0.470 nan 8.150 nan 0.000 0.512 197 T N 3.234 117.740 114.554 -0.080 0.000 2.792 197 T HA 0.570 4.920 4.350 0.001 0.000 0.280 197 T C -0.648 174.059 174.700 0.012 0.000 0.990 197 T CA -0.180 61.900 62.100 -0.034 0.000 0.960 197 T CB 0.530 69.375 68.868 -0.037 0.000 0.939 197 T HN 0.753 nan 8.240 nan 0.000 0.439 198 H N 1.828 120.840 119.070 -0.096 0.000 3.016 198 H HA 0.271 4.828 4.556 0.001 0.000 0.362 198 H C 0.553 175.855 175.328 -0.044 0.000 1.233 198 H CA -0.766 55.226 56.048 -0.093 0.000 1.124 198 H CB 1.979 31.658 29.762 -0.138 0.000 1.850 198 H HN 0.640 nan 8.280 nan 0.000 0.549 199 K N 0.089 120.156 120.400 -0.555 0.000 2.362 199 K HA -0.069 4.251 4.320 0.001 0.000 0.200 199 K C 1.073 177.612 176.600 -0.101 0.000 1.046 199 K CA 1.753 57.875 56.287 -0.276 0.000 0.952 199 K CB -0.121 32.200 32.500 -0.298 0.000 0.753 199 K HN 0.477 nan 8.250 nan 0.000 0.466 200 T N -2.211 112.354 114.554 0.018 0.000 3.051 200 T HA -0.022 4.328 4.350 0.001 0.000 0.269 200 T C 0.747 175.490 174.700 0.072 0.000 1.127 200 T CA 0.345 62.516 62.100 0.118 0.000 1.107 200 T CB 0.026 69.049 68.868 0.258 0.000 0.898 200 T HN 0.180 nan 8.240 nan 0.000 0.517 201 S N -0.017 115.711 115.700 0.046 0.000 2.550 201 S HA 0.465 4.935 4.470 0.001 0.000 0.270 201 S C 0.870 175.471 174.600 0.001 0.000 1.145 201 S CA -0.123 58.091 58.200 0.022 0.000 0.852 201 S CB 1.689 64.903 63.200 0.023 0.000 1.119 201 S HN 0.366 nan 8.310 nan 0.000 0.465 202 T N 0.216 114.768 114.554 -0.004 0.000 3.113 202 T HA 0.239 4.590 4.350 0.001 0.000 0.256 202 T C 0.522 175.215 174.700 -0.013 0.000 1.131 202 T CA 0.216 62.309 62.100 -0.012 0.000 1.074 202 T CB -0.123 68.738 68.868 -0.012 0.000 0.944 202 T HN 0.305 nan 8.240 nan 0.000 0.516 203 S N 3.556 119.250 115.700 -0.010 0.000 2.489 203 S HA 0.550 5.020 4.470 0.001 0.000 0.291 203 S C -2.417 172.171 174.600 -0.020 0.000 1.151 203 S CA -1.192 56.999 58.200 -0.016 0.000 1.082 203 S CB 1.405 64.597 63.200 -0.013 0.000 1.019 203 S HN 0.367 nan 8.310 nan 0.000 0.492 204 P HA 0.276 nan 4.420 nan 0.000 0.274 204 P C -0.833 176.439 177.300 -0.048 0.000 1.237 204 P CA -0.383 62.691 63.100 -0.044 0.000 0.793 204 P CB 0.493 32.158 31.700 -0.058 0.000 0.977 205 I N 1.427 121.961 120.570 -0.060 0.000 2.352 205 I HA 0.143 4.314 4.170 0.001 0.000 0.290 205 I C 0.121 176.184 176.117 -0.090 0.000 1.036 205 I CA -0.614 60.647 61.300 -0.065 0.000 1.336 205 I CB 0.988 38.948 38.000 -0.066 0.000 1.407 205 I HN -0.014 nan 8.210 nan 0.000 0.497 206 V N 7.488 127.354 119.914 -0.079 0.000 2.384 206 V HA 0.427 4.548 4.120 0.001 0.000 0.287 206 V C -0.019 176.022 176.094 -0.087 0.000 1.020 206 V CA -0.726 61.518 62.300 -0.093 0.000 0.850 206 V CB 1.441 33.220 31.823 -0.074 0.000 0.987 206 V HN 0.539 nan 8.190 nan 0.000 0.436 207 K N 2.811 123.145 120.400 -0.110 0.000 2.378 207 K HA 0.775 5.095 4.320 0.001 0.000 0.252 207 K C -0.851 175.709 176.600 -0.067 0.000 0.931 207 K CA -0.431 55.805 56.287 -0.086 0.000 0.794 207 K CB 2.292 34.727 32.500 -0.110 0.000 1.181 207 K HN 0.637 nan 8.250 nan 0.000 0.425 208 S N 1.508 117.199 115.700 -0.015 0.000 2.588 208 S HA 0.778 5.248 4.470 0.001 0.000 0.275 208 S C -1.252 173.420 174.600 0.121 0.000 1.130 208 S CA -0.819 57.377 58.200 -0.005 0.000 0.855 208 S CB 1.074 64.246 63.200 -0.046 0.000 1.116 208 S HN 0.490 nan 8.310 nan 0.000 0.472 209 F N -0.207 119.799 119.950 0.093 0.000 2.643 209 F HA 0.713 5.241 4.527 0.003 0.000 0.314 209 F C -0.960 174.931 175.800 0.151 0.000 1.096 209 F CA -1.019 57.041 58.000 0.100 0.000 0.953 209 F CB 1.028 40.087 39.000 0.098 0.000 1.345 209 F HN 0.300 nan 8.300 nan 0.000 0.468 210 N N 2.042 120.949 118.700 0.345 0.000 2.400 210 N HA 0.318 5.058 4.740 0.001 0.000 0.288 210 N C -0.553 175.220 175.510 0.439 0.000 1.024 210 N CA -0.684 52.515 53.050 0.249 0.000 0.894 210 N CB 2.302 40.868 38.487 0.131 0.000 1.173 210 N HN 0.781 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.746 120.500 0.411 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.327 56.100 0.378 0.000 0.921 211 R CB 0.000 30.388 30.300 0.147 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535